# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Mishin-Y--Ni-Al # implementation = 2004--Mishin-Y--Ni-Al--LAMMPS--ipr1 # composition = AlNi2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 1.787737723e+02 1.04 1.680589093e+02 1.06 1.581061498e+02 1.08 1.488504274e+02 1.10 1.402295767e+02 1.12 1.321843717e+02 1.14 1.246628467e+02 1.16 1.176209490e+02 1.18 1.110219471e+02 1.20 1.048339061e+02 1.22 9.902709658e+01 1.24 9.357447021e+01 1.26 8.845301923e+01 1.28 8.365821495e+01 1.30 7.917069946e+01 1.32 7.490334744e+01 1.34 6.997054895e+01 1.36 6.454245602e+01 1.38 5.906190459e+01 1.40 5.384524116e+01 1.42 4.901901047e+01 1.44 4.456091451e+01 1.46 4.044467198e+01 1.48 3.664560638e+01 1.50 3.314064670e+01 1.52 2.990893080e+01 1.54 2.693181518e+01 1.56 2.419199741e+01 1.58 2.167288188e+01 1.60 1.935844726e+01 1.62 1.723354402e+01 1.64 1.528431379e+01 1.66 1.349806051e+01 1.68 1.186267127e+01 1.70 1.036639220e+01 1.72 8.997879792e+00 1.74 7.746253879e+00 1.76 6.601376830e+00 1.78 5.554123583e+00 1.80 4.596520673e+00 1.82 3.721657389e+00 1.84 2.923200389e+00 1.86 2.195097330e+00 1.88 1.531626746e+00 1.90 9.273992137e-01 1.92 3.773219623e-01 1.94 -1.232559316e-01 1.96 -5.783214363e-01 1.98 -9.912947082e-01 2.00 -1.365246380e+00 2.02 -1.703189984e+00 2.04 -2.008101453e+00 2.06 -2.282802901e+00 2.08 -2.529920682e+00 2.10 -2.751835333e+00 2.12 -2.950633367e+00 2.14 -3.128126545e+00 2.16 -3.286010853e+00 2.18 -3.425911696e+00 2.20 -3.549345914e+00 2.22 -3.657619803e+00 2.24 -3.751825988e+00 2.26 -3.832866292e+00 2.28 -3.901500708e+00 2.30 -3.958400578e+00 2.32 -4.004151171e+00 2.34 -4.039243682e+00 2.36 -4.064084341e+00 2.38 -4.079053689e+00 2.40 -4.084535182e+00 2.42 -4.080939201e+00 2.44 -4.068721949e+00 2.46 -4.048388357e+00 2.48 -4.020491793e+00 2.50 -3.985632512e+00 2.52 -3.944456074e+00 2.54 -3.897653078e+00 2.56 -3.845961654e+00 2.58 -3.790168164e+00 2.60 -3.731085348e+00 2.62 -3.669495604e+00 2.64 -3.606083866e+00 2.66 -3.541423984e+00 2.68 -3.475976200e+00 2.70 -3.410095000e+00 2.72 -3.344075029e+00 2.74 -3.278185137e+00 2.76 -3.212669216e+00 2.78 -3.147751617e+00 2.80 -3.083644896e+00 2.82 -3.020539051e+00 2.84 -2.958577739e+00 2.86 -2.897852230e+00 2.88 -2.838400981e+00 2.90 -2.780213164e+00 2.92 -2.723236436e+00 2.94 -2.667388956e+00 2.96 -2.612575660e+00 2.98 -2.558704270e+00 3.00 -2.505699687e+00 3.02 -2.453516492e+00 3.04 -2.402149105e+00 3.06 -2.351638687e+00 3.08 -2.302054868e+00 3.10 -2.253459756e+00 3.12 -2.205902167e+00 3.14 -2.159419386e+00 3.16 -2.114040428e+00 3.18 -2.069790325e+00 3.20 -2.026687590e+00 3.22 -1.984734840e+00 3.24 -1.943919447e+00 3.26 -1.904216805e+00 3.28 -1.865593753e+00 3.30 -1.828012051e+00 3.32 -1.791431788e+00 3.34 -1.755814627e+00 3.36 -1.721126839e+00 3.38 -1.687342084e+00 3.40 -1.654443891e+00 3.42 -1.622424764e+00 3.44 -1.591272042e+00 3.46 -1.560960782e+00 3.48 -1.531454779e+00 3.50 -1.502707623e+00 3.52 -1.474663563e+00 3.54 -1.447260495e+00 3.56 -1.420439430e+00 3.58 -1.394148298e+00 3.60 -1.368340967e+00 3.62 -1.342976273e+00 3.64 -1.318017840e+00 3.66 -1.293433897e+00 3.68 -1.269197057e+00 3.70 -1.245284048e+00 3.72 -1.221675436e+00 3.74 -1.198355298e+00 3.76 -1.175310886e+00 3.78 -1.152532293e+00 3.80 -1.130012078e+00 3.82 -1.107744927e+00 3.84 -1.085727275e+00 3.86 -1.063956995e+00 3.88 -1.042433169e+00 3.90 -1.021155805e+00 3.92 -1.000125525e+00 3.94 -9.793432684e-01 3.96 -9.588100107e-01 3.98 -9.385265055e-01 4.00 -9.184930439e-01 4.02 -8.987092470e-01 4.04 -8.791738751e-01 4.06 -8.598846795e-01 4.08 -8.408382791e-01 4.10 -8.220300180e-01 4.12 -8.034538772e-01 4.14 -7.851026609e-01 4.16 -7.669685013e-01 4.18 -7.490434461e-01 4.20 -7.313199429e-01 4.22 -7.137899153e-01 4.24 -6.964463423e-01 4.26 -6.792821139e-01 4.28 -6.622914804e-01 4.30 -6.454668547e-01 4.32 -6.288023948e-01 4.34 -6.122947681e-01 4.36 -5.959423720e-01 4.38 -5.797460751e-01 4.40 -5.637040622e-01 4.42 -5.478101870e-01 4.44 -5.320642586e-01 4.46 -5.164720581e-01 4.48 -5.010448478e-01 4.50 -4.857976243e-01 4.52 -4.707465632e-01 4.54 -4.559070174e-01 4.56 -4.412932128e-01 4.58 -4.269180162e-01 4.60 -4.127927912e-01 4.62 -3.989273515e-01 4.64 -3.853299632e-01 4.66 -3.720075930e-01 4.68 -3.589655078e-01 4.70 -3.462073669e-01 4.72 -3.337358526e-01 4.74 -3.215507207e-01 4.76 -3.096499072e-01 4.78 -2.980382719e-01 4.80 -2.867176257e-01 4.82 -2.756873675e-01 4.84 -2.649454162e-01 4.86 -2.544888281e-01 4.88 -2.443141963e-01 4.90 -2.344179182e-01 4.92 -2.247963403e-01 4.94 -2.154458181e-01 4.96 -2.063627947e-01 4.98 -1.975438309e-01 5.00 -1.889855545e-01 5.02 -1.806847747e-01 5.04 -1.726384139e-01 5.06 -1.648435549e-01 5.08 -1.572975391e-01 5.10 -1.499978293e-01 5.12 -1.429422762e-01 5.14 -1.361288785e-01 5.16 -1.295562195e-01 5.18 -1.232229846e-01 5.20 -1.171283271e-01 5.22 -1.112707016e-01 5.24 -1.056480247e-01 5.26 -1.002578251e-01 5.28 -9.509673964e-02 5.30 -9.016154975e-02 5.32 -8.544762099e-02 5.34 -8.095035251e-02 5.36 -7.666506214e-02 5.38 -7.258668000e-02 5.40 -6.870997022e-02 5.42 -6.503038948e-02 5.44 -6.153970241e-02 5.46 -5.823023579e-02 5.48 -5.509544156e-02 5.50 -5.212964624e-02 5.52 -4.932767779e-02 5.54 -4.668733395e-02 5.56 -4.420270387e-02 5.58 -4.186877562e-02 5.60 -3.967529028e-02 5.62 -3.760512533e-02 5.64 -3.564767796e-02 5.66 -3.379524245e-02 5.68 -3.204201175e-02 5.70 -3.038562723e-02 5.72 -2.882516971e-02 5.74 -2.736022554e-02 5.76 -2.599075497e-02 5.78 -2.471701863e-02 5.80 -2.353908481e-02 5.82 -2.245661204e-02 5.84 -2.146887684e-02 5.86 -2.057472366e-02 5.88 -1.977250358e-02 5.90 -1.906059869e-02 5.92 -1.843676024e-02 5.94 -1.789684999e-02 5.96 -1.743659106e-02 5.98 -1.705156636e-02 6.00 -1.673719497e-02